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- ChemComp-RZL: 2-(4-bromanylphenoxy)-~{N}-[3-(5-carbamimidoylthiophen-3-yl)pheny... -

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Basic information

EntryDatabase: PDB chemical components / ID: RZL
NameName: 2-(4-bromanylphenoxy)-~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-methyl-propanamide

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Chemical information

Composition
Formula: C21H20BrN3O2S / Number of atoms: 48 / Formula weight: 458.371 / Formal charge: 0
Others

8bx3

Type: non-polymer / PDB classification: HETAIN / Three letter code: RZL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8BX3
History
Create componentDec 9, 2022
Initial releaseAug 2, 2023
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC(C)(Oc1ccc(Br)cc1)C(=O)Nc2cccc(c2)c3csc(c3)C(N)=N
OpenEye OEToolkits 3.1.0.0CC(C)(C(=O)Nc1cccc(c1)c2cc(sc2)C(=N)N)Oc3ccc(cc3)Br

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SMILES CANONICAL

CACTVS 3.385CC(C)(Oc1ccc(Br)cc1)C(=O)Nc2cccc(c2)c3csc(c3)C(N)=N
OpenEye OEToolkits 3.1.0.0[H]/N=C(/c1cc(cs1)c2cccc(c2)NC(=O)C(C)(C)Oc3ccc(cc3)Br)\N

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InChI

InChI 1.06InChI=1S/C21H20BrN3O2S/c1-21(2,27-17-8-6-15(22)7-9-17)20(26)25-16-5-3-4-13(10-16)14-11-18(19(23)24)28-12-14/h3-12H,1-2H3,(H3,23,24)(H,25,26)

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InChIKey

InChI 1.06BDZZOEARWYDXMO-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8bx3:
fragment-linked stabilizer for ERa - 14-3-3 interaction (1074372)

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